Using device 0 (rank 0, local rank 0, local size 2) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 2) : Tesla V100-PCIE-16GB
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR RhRuNbH
POSCAR found : 4 types and 221 ions
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| One of the lattice vectors is very long (>50 A), but AMIN is rather |
| large. This can spoil convergence since charge sloshing might occur |
| along the long lattice vector. If problems with convergence are |
| observed, try to decrease AMIN to a smaller value (e.g. 0.01). |
| Note: This warning only applies if the self-consistency cycle is |
| used. |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 240 x 40 x 40...
creating 32 CUFFT plans with grid size 240 x 40 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.307813023715E+05 0.30781E+05 -0.15345E+06 17816 0.119E+03
DAV: 2 0.370056883236E+02 -0.30744E+05 -0.29756E+05 16032 0.468E+02
DAV: 3 -0.174021218908E+04 -0.17772E+04 -0.16466E+04 20648 0.112E+02
DAV: 4 -0.189747318633E+04 -0.15726E+03 -0.15314E+03 24128 0.228E+01
DAV: 5 -0.191105032578E+04 -0.13577E+02 -0.13464E+02 26624 0.613E+00 0.135E+02
DAV: 6 -0.472451362143E+04 -0.28135E+04 -0.22202E+03 21272 0.107E+02 0.316E+02
DAV: 7 -0.236905387739E+04 0.23555E+04 -0.19523E+03 21960 0.434E+01 0.139E+02
DAV: 8 -0.152693793790E+05 -0.12900E+05 -0.93160E+04 21408 0.194E+02 0.101E+03
DAV: 9 -0.158682464253E+05 -0.59887E+03 -0.88982E+03 17592 0.730E+01 0.926E+02
DAV: 10 -0.739968018049E+04 0.84686E+04 -0.93451E+02 19492 0.307E+01 0.443E+02
DAV: 11 -0.324885563998E+04 0.41508E+04 -0.35269E+04 24368 0.489E+01 0.462E+02